Thermodynamic modelling and phonon calculations

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Authors	PAVLŮ Jana VŘEŠŤÁL Jan WDOWIK Urszula D.
Year of publication	2014
Type	Conference abstract
MU Faculty or unit	Central European Institute of Technology
Citation
Description	Ab initio methods can provide information on formation energies of both intermetallic phases and hypothetical structures of pure elements. To compare these theoretical data calculated at 0 K with experiments performed at higher temperatures, the extension of SGTE Gibbs energy expression is used. The method is based on the Einstein formula for the temperature dependence of heat capacity depending on Debye temperature, which can be determined from calculations. Further important contribution of phonon spectra is prediction of mechanical stability of hypothetical phases which has to be included in thermodynamic modelling.
Related projects:	CEITEC - Central European Institute of Technology Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy